(1S,5R)-6-[3-(benzyloxy)propyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 367970
• 分子式: C23H31N3O
• 平均质量: 365.51174
• 单一同位素质量: 365.24671263
• SMILES: N1(C[C@@H]2N(C[C@H](C1)CC2)CCCOCc1ccccc1)Cc1ncccc1
• Canonical SMILES: C(CCN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1)OCc1ccccc1
• InChI: InChI=1S/C23H31N3O/c1-2-7-20(8-3-1)19-27-14-6-13-26-16-21-10-11-23(26)18-25(15-21)17-22-9-4-5-12-24-22/h1-5,7-9,12,21,23H,6,10-11,13-19H2/t21-,23+/m0/s1
• InChIKey: KSSOLRNNLIMTOC-JTHBVZDNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[3-(benzyloxy)propyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[3-(benzyloxy)propyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[3-(benzyloxy)propyl]-3-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.45160156
• LogD (pH = 7.4): 1.5831418
• Log P: 2.9331052
• 摩尔折射率: 110.3146 cm^3
• 极化性: 43.440575 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.86
• LOG S: -2.0
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 8